propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H26ClF4N2O9P — CID 158946097

About propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 158946097) has the molecular formula C23H26ClF4N2O9P and a molecular weight of 616.89 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 158946097
• Molecular Formula: C23H26ClF4N2O9P
• Molecular Weight: 616.89 g/mol
• Exact Mass: 616.10
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@]1(C(F)F)O[C@@H](N2C=C(Cl)C(=O)CC2=O)C(F)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C23H26ClF4N2O9P/c1-12(2)37-18(33)13(3)29-40(35,39-14-7-5-4-6-8-14)36-11-22(20(25)26)19(34)23(27,28)21(38-22)30-10-15(24)16(31)9-17(30)32/h4-8,10,12-13,19-21,34H,9,11H2,1-3H3,(H,29,35)/t13-,19+,21+,22+,40?/m0/s1
• InChIKey: JKVMACHFTCXYMM-QUYOBNQUSA-N
• XLogP: 3.36
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.89
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 158946097) is propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@]1(C(F)F)O[C@@H](N2C=C(Cl)C(=O)CC2=O)C(F)(F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is JKVMACHFTCXYMM-QUYOBNQUSA-N. The full InChI is InChI=1S/C23H26ClF4N2O9P/c1-12(2)37-18(33)13(3)29-40(35,39-14-7-5-4-6-8-14)36-11-22(20(25)26)19(34)23(27,28)21(38-22)30-10-15(24)16(31)9-17(30)32/h4-8,10,12-13,19-21,34H,9,11H2,1-3H3,(H,29,35)/t13-,19+,21+,22+,40?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 616.89 g/mol, XLogP of 3.36, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(5-chloro-2,4-dioxo-1-pyridinyl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 158946097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).